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Zinc Oxide Phase Transition under different Temperatures and Pressures using Molecular Dynamics Prediction

Yahia Chergui

Zinc Oxide Phase Transition under different Temperatures and Pressures using Molecular Dynamics Prediction

Y. Chergui^1,2*, T. Aouaroun^3,4, and R. Chemam¹

¹Badji Mokhtar University, Physics Department, Sidi Ammar, Annaba 23000, Algeria

² University M’Hamad Bougara of Boumerdes, IGEE Institute, Boumerdes 35000 Algeria

³University M’Hamad Bougara of Boumerdes, Faculty of Science, Physics Department, Boumerdes 35000, Algeria

⁴Unité de Recherche (UR-MPE),  University M’Hamad Bougara of Boumerdes, Algeria

Abstract

Zinc oxide semi conductor is a friendly material for the environment and has great importance for green energy. In this work we will analyze the equilibrium time of molar volume and total energy in order to confirm the phase transition from wurtzite to other structure types of ZnO. Total energy versus volume and enthalpy versus pressure are the ordinary technique to calculate the pressure value of phase transition, in order to improve a new technique which prove the phase transition  comparing with the previous method as a first step to present this new method. In this work we investigated the parallel molecular dynamics technique (Raven Supercomputer, Cardiff University, UK) and dlpoly_4 software to study the effect of high pressure and temperature on phase transition of ZnO structure. The pressure and temperature are extended till extreme conditions in 300-3000K and 0-200GPa , we will analyze the effect of different pressures and temperatures on the  evolution in time  of molar volume and total energy to confirm the phase transition comparing with classical method of phase transition. Our results have the agreement with available theoretical and experimental data which permit us to consider this work as a new method in physics to prove the phase transition; this work will open a new window to a new challenge in phase transition technique.

Biography

Yahia CHERGUI has completed his PhD from Badji Mokhtar University in Annaba, Algeria. His research field is Physics(condensed matter, simulation by molecular dynamics). He is  a lecturer in Boumerdes University( Electrical & Electronics Engineering Institute) since 2012. He has  published more than 9 papers in reputed journals and has been serving as a referee with condensed matter journal (IOP), Energy journal (Elsevier), and recently accepted to be  a reviewer of American Journal of Modern Physics.  He did all his  PhD work in Cardiff University in UK.